A PROBE OF DYNAMICAL MODELS USING FUNCTIONAL SENSITIVITY DENSITIES WITH APPLICATION TO HE-]HE+ PLUS NE(2P(5)3S) AND LI+I-]LI+ PLUS I-( PLUSNE(2P(6)))

Citation
Da. Padmavathi et al., A PROBE OF DYNAMICAL MODELS USING FUNCTIONAL SENSITIVITY DENSITIES WITH APPLICATION TO HE-]HE+ PLUS NE(2P(5)3S) AND LI+I-]LI+ PLUS I-( PLUSNE(2P(6))), Theoretica Chimica Acta, 90(5-6), 1995, pp. 323-329
Citations number
25
Categorie Soggetti
Chemistry Physical
Journal title
ISSN journal
00405744
Volume
90
Issue
5-6
Year of publication
1995
Pages
323 - 329
Database
ISI
SICI code
0040-5744(1995)90:5-6<323:APODMU>2.0.ZU;2-Y
Abstract
The functional sensitivity densities delta ln sigma(12)(E)/delta ln V- ii(R) for He+ + Ne(2p(6)) --> He+ + Ne(2p(5)3s) reveal that the collis ional excitation cross section sigma(12)(E) is insensitive to the addi tional diabatic curve V-33 included in some models. The negligible sen sitivity sigma(12)(E) to V-33 offers a quantitative validation of the more popular two state model for collisional excitation of Ne by He+. The sensitivity profiles for the collisional ionization Li + I --> Li + I- modeled by crossing diabatic curves V-11 (covalent) and V-22 (io nic) shows that the ionization cross section does not depend on inner crossings even when these stem from large distortions in the underlyin g potential energy curves. The lack of sensitivity to inner crossings establishes the predominant role of the outermost crossing in triggeri ng nonadiabatic transitions.